return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2CHOH (ethenol) 1A' CS

1910171554
InChI=1S/C2H4O/c1-2-3/h2-3H,1H2 INChIKey=IMROMDMJAWUWLK-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2133 -0.1134 0.0000   -1.2025 0.1974 0.0000
C2 0.0000 0.4397 0.0000   -0.0305 -0.4386 0.0000
O3 -1.1947 -0.2060 0.0000   1.2061 0.1225 0.0000
H4 1.3573 -1.1863 0.0000   -1.2716 1.2778 0.0000
H5 2.0880 0.5178 0.0000   -2.1189 -0.3715 0.0000
H6 -0.1492 1.5123 0.0000   0.0438 -1.5190 0.0000
H7 -1.0181 -1.1528 0.0000   1.0957 1.0793 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C1 1.3334 2.4098 1.0825 1.0786 2.1212 2.4616
C2 1.3334 1.3580 2.1181 2.0894 1.0829 1.8901
O3 2.4098 1.3580 2.7339 3.3615 2.0114 0.9631
H4 1.0825 2.1181 2.7339 1.8542 3.0907 2.3757
H5 1.0786 2.0894 3.3615 1.8542 2.4483 3.5268
H6 2.1212 1.0829 2.0114 3.0907 2.4483 2.8031
H7 2.4616 1.8901 0.9631 2.3757 3.5268 2.8031
Maximum atom distance is 3.5268Å between atoms H5 and H7.
picture of ethenol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 127.105
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 122.427 C2 C1 H4 122.152
C2 C1 H5 119.676 C2 O3 H7 107.823
O3 C2 H6 110.467 H4 C1 H5 118.172

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.